Professor Milorad V. Milošević

@article{Girod2026,

title = {Chirality Transfer via Orientational Order of Micellar Assemblies on Gold Nanocrystals},

author = {Robin Girod and Kyle Van Gordon and Fahim Faraji and Mikhail Mychinko and Francisco Bevilacqua and Cem Sevik and Milorad V. Milošević and Luis M. Liz‐Marzán and Sara Bals},

doi = {10.1002/adma.72905},

issn = {1521-4095},

year  = {2026},

date = {2026-03-27},

urldate = {2026-03-27},

journal = {Advanced Materials},

publisher = {Wiley},

abstract = {ABSTRACT

                  Chiral Au nanocrystals are promising materials for biosensing and therapeutic applications. However, how chirality emerges during their seed‐mediated synthesis remains unclear, leading to limited control over morphologies and chiroptical properties. Herein, it is shown that chiral growth can be mediated by orientational order of chiral micelles at Au surfaces. Quantitative 3D electron microscopy and molecular dynamics simulations reveal growth rules for this mechanism and demonstrate that worm‐like micelles register with preferential crystal directions at the surface of the seeds to template the growth of hierarchically chiral features. These features have a specific torsion‐orientation coupling, which explains how both the molecular chiral inducer and the seed crystal structure can act as stereoselective parameters. These analyses suggest a new role of surfactant assemblies in seed‐mediated synthesis, and uncover fundamental aspects of chirality transfer with implications for the rational synthesis of chiral and anisotropic nanostructures.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Cardoso2026,

title = {Many-body effects and excitonic corrections in the optical response of two-dimensional metallic MXenes},

author = {Claudia Cardoso and Zafer Kandemir and Pino D'Amico and Giacomo Sesti and Kürşat Şendur and Milorad V. Milošević and Cem Sevik},

doi = {10.1103/hyk9-mqpx},

issn = {2469-9969},

year  = {2026},

date = {2026-03-16},

urldate = {2026-03-00},

journal = {Phys. Rev. B},

volume = {113},

number = {12},

publisher = {American Physical Society (APS)},

abstract = {Describing the electronic and excitonic properties of two-dimensional metallic materials is challenging due to the reduced dielectric screening, which enhances many-body interactions and influences the optical response. In this work, we present a comprehensive study of many-body effects on the optical properties of two-dimensional (2D) metallic MXenes—a large family of emerging layered materials with significant potential for optoelectronic, sensing, and energy-harvesting applications. Using state-of-the-art methods, we explicitly treat intraband transitions and make use of a full frequency description of the screened Coulomb interaction, two aspects that are particularly important when treating many-body effects in metals. Our results reveal that many-body effects substantially modify the band structures of these metallic monolayers, reflecting the limited screening characteristic of atomically thin systems. The GW corrections lead to pronounced changes in the absorption spectra already at the independent-particle level. In contrast, the inclusion of electron-hole interactions through the Bethe-Salpeter equation (BSE) produces comparatively smaller modifications, which we attribute to the finite density of states at the Fermi level in these metallic systems. Overall, our findings highlight the necessity of explicitly accounting for many-body interactions to achieve reliable predictions of the optical properties of 2D metallic materials, and they establish key design principles for MXene-based optoelectronic applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Zarkua2026,

title = {Electronic effects of localized strain in graphene},

author = {Zviadi Zarkua and Robin Smeyers and Aleksandr Seliverstov and Renan Villarreal and Ahmed Samir Lotfy and Rikkie Joris and Muhammad Saad and Hung-Chieh Tsai and Stefan De Gendt and Steven Brems and Steven De Feyter and Felix Junge and Hans Hofsäss and Giovanni Di Santo and Luca Petaccia and Simona Achilli and E. Harriet Åhlgren and François M. Peeters and Milorad V. Milošević and Lucian Covaci and Lino M.C. Pereira},

doi = {10.1016/j.carbon.2026.121343},

issn = {0008-6223},

year  = {2026},

date = {2026-03-05},

urldate = {2026-03-00},

journal = {Carbon},

volume = {251},

publisher = {Elsevier BV},

abstract = {Strain is a key tuning parameter in solid-state systems, but most studies focus on strain fields extending over tens of nanometers or more. Here we investigate the extreme limit of ultra-localized strain in graphene, introduced through bond defects generated by ultralow-energy implantation of noble gas ions. Using molecular dynamics simulations, Raman spectroscopy, and scanning tunneling microscopy, we identify the formation and thermal stability of bond defects that locally stretch only a few Csingle bondC bonds without removing or substituting atoms. Tight-binding calculations reveal that such bond defects induce local charge trapping, leading to substantial Fermi-level shifts. Synchrotron-based angle-resolved photoemission spectroscopy directly confirms these predictions: even at modest defect densities (

), the graphene Fermi level shifts by up to 0.3 eV. This strong effect is remarkable given that it is achieved without altering graphene’s composition, in contrast to conventional impurity doping or vacancy formation. Upon thermal annealing, the electronic structure recovers towards the pristine state, showing that these effects can be tuned and reversed. Our results establish bond defects as a new class of functional disorder in graphene, capable of strongly modifying its electronic properties solely by bond rearrangement.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gorkan2026,

title = {Symmetry-driven transitions between flat bands and Dirac cones in bilayer kagome lattices},

author = {Taylan Gorkan and Dogukan Hazar Ozbey and Cem Sevik and Milorad V. Milošević and Engin Durgun},

doi = {10.1103/jn5j-j8bw},

issn = {2469-9969},

year  = {2026},

date = {2026-03-02},

urldate = {2026-03-00},

journal = {Phys. Rev. B},

volume = {113},

number = {12},

publisher = {American Physical Society (APS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gorkan2026b,

title = {Symmetry-driven transitions between flat bands and Dirac cones in bilayer kagome lattices},

author = {Taylan Gorkan and Dogukan Hazar Ozbey and Cem Sevik and Milorad V. Milošević and Engin Durgun},

doi = {10.1103/jn5j-j8bw},

issn = {2469-9969},

year  = {2026},

date = {2026-03-02},

urldate = {2026-03-00},

journal = {Phys. Rev. B},

volume = {113},

number = {12},

publisher = {American Physical Society (APS)},

abstract = {Flat bands (FBs) and Dirac cones represent two distinctive features of topological electronic systems; however, a unified mechanism enabling transitions between them has remained elusive to date. Here, we demonstrate a symmetry-governed and tunable transition from flat bands to Dirac cones in AB-stacked bilayer kagome lattices. This transition is mediated by the interplay among destructive quantum interference (DQI), 𝐶3 rotational symmetry, and spatial inversion symmetry. Strong interlayer coupling enhances DQI and stabilizes compact localized states that produce FBs, while weaker coupling allows 𝐶3 and inversion symmetries to dominate, giving rise to robust Dirac nodal points. Using a minimal tight-binding model, we map the continuous evolution of topological states, including type-II and type-III Dirac cones, spin-1 Dirac cones, and partial flat bands, as a function of interlayer coupling. We further demonstrate this transition mechanism by examining an AB-stacked bilayer derived from the experimentally synthesized Nb3⁢TeCl7 structure. In particular, first-principles calculations on bilayer Nb3⁢TeCl7 reveal that vertical strain (or pressure) modulates the interlayer interactions, enabling the full FB-Dirac cone transition sequence.These findings establish a realistic pathway for gaining deeper insight into flat-band physics and for engineering tunable topological phases in two-dimensional materials.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Shafiei2025,

title = {Linearly polarized light enables chiral edge transport in quasi-two-dimensional Dirac materials},

author = {Mohammad Shafiei and Farhad Fazileh and Milorad V. Milošević},

doi = {10.1103/y6mf-rb2v},

issn = {2469-9969},

year  = {2025},

date = {2025-12-24},

urldate = {2025-12-00},

journal = {Phys. Rev. B},

volume = {112},

number = {23},

publisher = {American Physical Society (APS)},

abstract = {Floquet engineering with high-frequency light offers dynamic control over topological phases in quantum materials. While in 3D Dirac systems circularly polarized light is known to induce topological phase transitions via gap opening, linearly polarized light (LPL) has generally been considered ineffective. Here we show that in quasi-2D Dirac materials the second-order momentum term arising from the intersurface coupling can induce a topological phase transition under LPL, leading to chiral edge channels. Considering an ultrathin Bi2⁢Se3 film as a representative system, we show that this transition occurs at experimentally accessible light intensities. Our results thus promote quasi-2D materials as viable platforms for light-controlled topological phases, expanding the potential of Floquet topological engineering.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Kocabaş2025,

title = {Thermal conductivity limits of MoS2 and MoSe2: Revisiting high-order anharmonic lattice dynamics with machine learning potentials},

author = {Tuğbey Kocabaş and Murat Keçeli and Tanju Gürel and Milorad V. Milošević and Cem Sevik},

doi = {10.1063/5.0300627},

issn = {1931-9401},

year  = {2025},

date = {2025-11-13},

urldate = {2025-12-01},

volume = {12},

number = {4},

publisher = {AIP Publishing},

abstract = {Group-VI transition metal dichalcogenides (TMDs), MoS2 and MoSe2, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics, optoelectronics, and thermoelectrics. However, their reported lattice thermal conductivities (κ) remain highly inconsistent, with experimental values and theoretical predictions differing by more than an order of magnitude. These discrepancies stem from uncertainties in measurement techniques, variations in computational protocols, and ambiguities in the treatment of higher-order anharmonic processes. In this study, we critically review these inconsistencies, first by mapping the spread of experimental and modeling results, and then by identifying the methodological origins of divergence. To this end, we bridge first-principles calculations, molecular dynamics simulations, and state-of-the-art machine learning force fields (MLFFs), including recently developed foundation models. We train and benchmark GAP, MACE, NEP, and HIPHIVE against density functional theory and rigorously evaluate the impact of third- and fourth-order phonon scattering processes on κ. The computational efficiency of MLFFs enables us to extend convergence tests beyond conventional limits and to validate predictions through homogeneous nonequilibrium molecular dynamics as well. Our analysis demonstrates that, contrary to some recent claims, fully converged four-phonon processes contribute negligibly to the intrinsic thermal conductivity of both MoS2 and MoSe2. These findings not only refine the intrinsic transport limits of 2D TMDs but also establish MLFF-based approaches as a robust and scalable framework for predictive modeling of phonon-mediated thermal transport in low-dimensional materials.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Han2025,

title = {Orbital hybridization and magnetic moment enhancement driven by charge density waves in kagome FeGe},

author = {Shulun Han and Linyang Li and Chi Sin Tang and Qi Wang and Lingfeng Zhang and Caozheng Diao and Mingwen Zhao and Shuo Sun and Lijun Tian and Mark B. H. Breese and Chuanbing Cai and Milorad V. Milošević and Yanpeng Qi and Andrew T. S. Wee and Xinmao Yin},

doi = {10.1063/5.0260257},

issn = {1931-9401},

year  = {2025},

date = {2025-07-01},

urldate = {2025-09-01},

volume = {12},

number = {3},

publisher = {AIP Publishing},

abstract = {Interactions among various electronic states, such as charge density waves (CDWs), magnetism, and superconductivity, are pivotal in strongly correlated systems. While the relationship between CDWs and superconductivity has been extensively studied, the interplay between CDWs and magnetic order remains largely elusive. Kagome lattices, with their intrinsic nontrivial topology, charge order, and magnetism, provide a compelling framework for investigating these interactions. In this work, we unravel the orbital origins of magnetic moment modulation induced by CDW in the kagome magnet FeGe, a system exhibiting a unique coupling between CDW and magnetism. The combination of x-ray absorption spectroscopic experiments and first-principles calculations shed light on the temperature-dependent behavior of Fe3d–Ge4p orbital hybridization and corroborate its significant impact on the magnetic properties of FeGe. These findings introduce an orbital dimension to the correlation between charge and magnetic degrees of freedom, advancing our understanding of the intriguing quantum phases resulting from this interplay.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Meydando2025,

title = {Laser-induced thermal size effects in micro-Raman thermal conductivity measurements},

author = {Taher Meydando and Amir Abdolhosseinzadeh and Emine Goktepe and Milorad V. Milošević and Nazli Donmezer},

url = {https://pubs.aip.org/aip/apl/article-abstract/126/5/052203/3333631/Laser-induced-thermal-size-effects-in-micro-Raman?redirectedFrom=fulltext},

doi = {10.1063/5.0250249},

issn = {1077-3118},

year  = {2025},

date = {2025-02-04},

urldate = {2025-02-03},

volume = {126},

number = {5},

publisher = {AIP Publishing},

abstract = {Thermal conductivity measurements of submicrometer structures are at the core of the efficient power design of semiconductor devices. Micro-Raman spectroscopy measures thermal conductivity in a fast, nondestructive, and non-contact manner. However, the focused laser heating in micro-Raman experiments may cause drastic thermal size effects. To date, the role of such effects in the accuracy and limitations of the measurement has not been addressed. Here, we present an advanced thermal model to capture the role of material properties, laser power, and film thickness in the thermal size effects, based on the three-dimensional (3D) gray phonon Boltzmann transport equation. Recalling that laser-induced thermal size effects can lead to unexpectedly high local temperatures, even damaging the measured materials, our advanced 3D model gains particular importance for the accurate measurements of directional thermal conductivities in submicrometer structures using future high-resolution optical pump–probe techniques.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Milošević2024,

title = {Bright excitons in black phosphorus},

author = {Milorad V. Milošević and Lucian Covaci},

doi = {10.1126/science.adt0451},

issn = {1095-9203},

year  = {2024},

date = {2024-11-00},

urldate = {2024-11-00},

journal = {Science},

volume = {386},

number = {6721},

pages = {493--494},

publisher = {American Association for the Advancement of Science (AAAS)},

abstract = {Excitons—neutral bound states of electron and hole pairs—are essential to the optoelectronic behavior of semiconductor materials. These “quasiparticles” are generated when incident light is absorbed by a semiconductor, and they can recombine to emit light. Understanding and controlling excitonic behavior is therefore crucial to advancing nanophotonic and quantum optoelectronic technologies. However, presently available materials for such devices often do not exhibit a strong-enough interaction with light and lack tunability. On page 526 of this issue, Huang et al. (1) report the unexpected emergence of strong dipolar excitons in twisted multilayers of black phosphorus. This material exhibits tunable excitonic properties, which could unlock new quantum phenomena and shape future technologies.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.110.165203,

title = {Anisotropic optical conductivity of the 𝑛-doped type-II three-dimensional Dirac semimetal PtTe2},

author = {Q. N. Li and Y. M. Xiao and W. Xu and F. M. Peeters and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevB.110.165203},

doi = {10.1103/PhysRevB.110.165203},

year  = {2024},

date = {2024-10-14},

urldate = {2024-10-01},

journal = {Phys. Rev. B},

volume = {110},

issue = {16},

pages = {165203},

publisher = {American Physical Society},

abstract = {We analyze theoretically the anisotropic optical conductivity of the 𝑛-doped type-II three-dimensional (3D) Dirac semimetal (DSM) PtTe2. With the effective Hamiltonian, which describes the anisotropic and tilted 3D Dirac cone in bulk PtTe2, the optical conductivities induced by the linearly polarized light are evaluated using the energy-balance equation derived from the Boltzmann equation. The in-plane optical conductivity 𝜎𝑥⁢𝑥⁡(𝜔) is similar to that of isotropic and nontilted Dirac systems, whereas a unique out-of-plane optical conductivity 𝜎𝑧⁢𝑧⁡(𝜔) has been found due to the tilt of the Dirac cone of PtTe2 along the 𝑘𝑧 direction. Both 𝜎𝑥⁢𝑥⁡(𝜔) and 𝜎𝑧⁢𝑧⁡(𝜔) are contributed by intraband and interband electronic transitions, where the interband transitions show more distinct anisotropic properties. We show that both 𝜎𝑥⁢𝑥⁡(𝜔) and 𝜎𝑧⁢𝑧⁡(𝜔) depend sensitively on energy relaxation times, temperature, and electron density, which enables their broad tunability in PtTe2, and promotes tailored applications of this and similar type-II 3D DSMs.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.110.115410,

title = {Electronic band structure of high-symmetry homobilayers of transition metal dichalcogenides},

author = {Heng Zhang and Wen Xu and Yiming Xiao and Francois M. Peeters and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevB.110.115410},

doi = {10.1103/PhysRevB.110.115410},

year  = {2024},

date = {2024-09-01},

urldate = {2024-09-01},

journal = {Phys. Rev. B},

volume = {110},

issue = {11},

pages = {115410},

publisher = {American Physical Society},

abstract = {High-symmetric homobilayer transition metal dichalcogenides (TMDs) are important members of the bilayer (BL) van der Waals material family. Here we present a systematic study of the electronic band structure in low-energy regime in homo-BL TMD structures by using the standard 𝑘·𝑝 method. Six types of BL TMD stacking configurations, which satisfy the 𝐶3 symmetry are considered and they are HM

M, HM

X, HX

X, RM

M, RM

X, and RX

M. The intrinsic spin-orbit coupling (SOC) in the conduction and valence bands and the phase of interlayer hopping matrix elements are included in our investigation. Taking BL MoS2 as an example, we examine the electronic energy spectra, the electron density of states, and the Fermi energies in these BL structures. We find that the electron energy dispersions in high-symmetric BL TMDs are not parabolic-like, where the band parameters (such as the energy gap, the effective electron band mass and the fourth-order correction coefficient in different subbands) depend markedly on the stacking configurations. Interestingly, the spin splitting in H-stacked BL TMDs is suppressed because of center-inversion symmetry and time-reversal symmetry. Importantly, the phase of the interlayer hopping matrix element affects significantly the electronic properties of HX

X and RM

M stacked BL TMDs. The methodology and the results presented in this study can foster further exploration of the basic physical properties of BL TMDs for potential applications in electronics and optoelectronics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Wu2024,

title = {Realization of a 2D Lieb Lattice in a Metal–Inorganic Framework with Partial Flat Bands and Topological Edge States},

author = {Wenjun Wu and Shuo Sun and Chi Sin Tang and Jing Wu and Yu Ma and Lingfeng Zhang and Chuanbing Cai and Jianxin Zhong and Milorad V. Milošević and Andrew T. S. Wee and Xinmao Yin},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202405615},

doi = {10.1002/adma.202405615},

issn = {1521-4095},

year  = {2024},

date = {2024-08-23},

urldate = {2024-08-23},

journal = {Advanced Materials},

publisher = {Wiley},

abstract = {Flat bands and Dirac cones in materials are the source of the exotic electronic and topological properties. The Lieb lattice is expected to host these electronic structures, arising from quantum destructive interference. Nevertheless, the experimental realization of a 2D Lieb lattice remained challenging to date due to its intrinsic structural instability. After computationally designing a Platinum-Phosphorus (Pt-P) Lieb lattice, it has successfully overcome its structural instability and synthesized on a gold substrate via molecular beam epitaxy. Low-temperature scanning tunneling microscopy and spectroscopy verify the Lieb lattice's morphology and electronic flat bands. Furthermore, topological Dirac edge states stemming from pronounced spin-orbit coupling induced by heavy Pt atoms are predicted. These findings convincingly open perspectives for creating metal–inorganic framework-based atomic lattices, offering prospects for strongly correlated phases interplayed with topology.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.8.074201,

title = {Tuning the quantum phase transition of an ultrathin magnetic topological insulator},

author = {Mohammad Shafiei and Farhad Fazileh and Franıfmmode mboxçelse çfiois M. Peeters and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.8.074201},

doi = {10.1103/PhysRevMaterials.8.074201},

year  = {2024},

date = {2024-07-25},

urldate = {2024-07-01},

journal = {Phys. Rev. Mater.},

volume = {8},

issue = {7},

pages = {074201},

publisher = {American Physical Society},

abstract = {We explore the effect of thickness, magnetization direction, strain, and gating on the topological quantum phase transition of a thin-film magnetic topological insulator. Reducing the film thickness to the ultrathin regime couples the edge states on the two surfaces, opening a gap known as the hybridization gap, and causing a phase transition from a topological insulator to a normal insulator (NI). An out-of-plane/in-plane magnetization of size proportional to the hybridization gap triggers a phase transition from a normal insulator state to a quantum anomalous Hall (QAH)/semimetal state. A magnetization tilt by angle 𝜃 from the out-of-plane axis influences the topological phase transition in a way that for sufficiently large 𝜃, no phase transition from NI to QAH can be observed regardless of the sample thickness or magnetization, and for 𝜃 close to 𝜋/2 the system transits to a semimetal phase. Furthermore, we demonstrate that compressive/tensile strain can be used to decrease/increase the magnetization threshold for the topological phase transition. Finally, we reveal the effect of a vertical potential acting on the film, be it due to the substrate or applied gating, which breaks inversion symmetry and raises the magnetization threshold for the transition from NI to QAH state.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.8.075201,

title = {Optical properties of metallic MXene multilayers through advanced first-principles calculations},

author = {Zafer Kandemir and Pino D'Amico and Giacomo Sesti and Claudia Cardoso and Milorad V. Milošević and Cem Sevik},

url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.8.075201},

doi = {10.1103/PhysRevMaterials.8.075201},

year  = {2024},

date = {2024-07-22},

urldate = {2024-07-01},

journal = {Phys. Rev. Mater.},

volume = {8},

issue = {7},

pages = {075201},

publisher = {American Physical Society},

abstract = {Having a strong electromagnetic absorption, MXene multilayers are readily envisaged for applications in electromagnetic shields and related prospective technology. However, an 𝑎𝑏 initio characterization of the optical properties of MXenes is still lacking, due in part to major difficulties with the treatment of metallicity in the first-principles approaches. Here we addressed the latter challenge, after a careful treatment of intraband transitions, to present a thorough analysis of the electronic and optical properties of a selected set of metallic MXene layers based on density functional theory (DFT) and many-body perturbation theory calculations. Our results reveal that the 𝐺𝑊 corrections are particularly important in regions of the band structure where 𝑑 and 𝑝 states hybridize. For some systems, we show that 𝐺𝑊 corrections open a gap between occupied states, resulting in a band structure that closely resembles that of an intrinsic transparent conductor, thereby opening an additional line of prospective applications for the MXenes family. Nevertheless, 𝐺𝑊 and Bethe-Salpeter corrections have a minimal influence on the absorption spectra, in contrast to what is typically observed in semiconductor layers. Our present results suggest that calculations within the independent particle approximation (IPA) calculations are sufficiently accurate for assessing the optical characteristics of bulk-layered MXene materials. Finally, our calculated dielectric properties and absorption spectra, in agreement with existing experimental data, confirm the potential of MXenes as effective infrared emitters.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.110.024507,

title = {High-Tc Berezinskii-Kosterlitz-Thouless transition in two-dimensional superconducting systems with coupled deep and quasiflat electronic bands with Van Hove singularities},

author = {Sathish Kumar Paramasivam and Shakhil Ponnarassery Gangadharan and Milorad V. Milošević and Andrea Perali},

url = {https://link.aps.org/doi/10.1103/PhysRevB.110.024507},

doi = {10.1103/PhysRevB.110.024507},

year  = {2024},

date = {2024-07-12},

urldate = {2024-07-12},

journal = {Phys. Rev. B},

volume = {110},

issue = {2},

pages = {024507},

publisher = {American Physical Society},

abstract = {In the pursuit of higher critical temperature of superconductivity, quasiflat electronic bands and Van Hove singularities in two dimensions (2D) have emerged as a potential approach to enhance Cooper pairing on the basis of mean-field expectations. However, these special electronic features suppress the superfluid stiffness and, hence, the Berezinskii-Kosterlitz-Thouless (BKT) transition in 2D superconducting systems, leading to the emergence of a significant pseudogap regime due to superconducting fluctuations. In the strong-coupling regime, one finds that superfluid stiffness is inversely proportional to the superconducting gap, which is the predominant factor contributing to the strong suppression of superfluid stiffness. Here we reveal that the aforementioned limitation is avoided in a 2D superconducting electronic system with a quasiflat electronic band with a strong pairing strength coupled to a deep band with weak electronic pairing strength. Owing to the multiband effects, we demonstrate a screening-like mechanism that circumvents the suppression of the superfluid stiffness. We report the optimal conditions for achieving a large enhancement of the BKT transition temperature and a substantial shrinking of the pseudogap regime by tuning the intraband couplings and the pair-exchange coupling between the two band-condensates.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.8.064001,

title = {Strong spin-lattice coupling and high-temperature magnetic ordering in monolayer chromium dichalcogenides},

author = {A. González-Garc'ıa and C. Bacaksiz and T. Frauenheim and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.8.064001},

doi = {10.1103/PhysRevMaterials.8.064001},

year  = {2024},

date = {2024-06-13},

urldate = {2024-06-01},

journal = {Phys. Rev. Mater.},

volume = {8},

issue = {6},

pages = {064001},

publisher = {American Physical Society},

abstract = {We detail the magnetic properties of monolayer Cr⁢𝑋2 and its Janus counterparts Cr⁢𝑋⁢𝑌 (𝑋,𝑌=S,Se,Te, with 𝑋≠𝑌) using ab initio methods and Landau-Lifshitz-Gilbert magnetization dynamics, and uncover the pronouncedly strong interplay between their structure symmetry and the magnetic order. The relaxation of nonmagnetic chalcogen atoms, that carry large spin-orbit coupling, changes the energetically preferential magnetic order between in-plane antiferromagnetic and tilted ferromagnetic one. The considered Janus monolayers exhibit sizable Dzyaloshinskii-Moriya interaction, in some cases above 20% of the isotropic exchange, and critical temperature of the long-range magnetic order in the vicinity or even significantly above the room temperature.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.109.245413,

title = {Strain and stacking registry effects on the hyperbolicity of exciton polaritons in few-layer black phosphorus},

author = {Diana M. N. Thomen and Cem Sevik and Milorad V. Milošević and Lara K. Teles and Andrey Chaves},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.245413},

doi = {10.1103/PhysRevB.109.245413},

year  = {2024},

date = {2024-06-10},

urldate = {2024-06-01},

journal = {Phys. Rev. B},

volume = {109},

issue = {24},

pages = {245413},

publisher = {American Physical Society},

abstract = {We analyze, from first-principles calculations, the excitonic properties of monolayer black phosphorus (BP) under strain, as well as of bilayer BP with different stacking registries, as a base platform for the observation and use of hyperbolic polaritons. In the unstrained case, our results confirm the in-plane hyperbolic behavior of polaritons coupled to the ground-state excitons in both mono- and bilayer systems, as observed in recent experiments. With strain, we reveal that the exciton-polariton hyperbolicity in monolayer BP is enhanced (reduced) by compressive (tensile) strain in the zig-zag direction of the crystal. In the bilayer case, different stacking registries are shown to exhibit hyperbolic exciton polaritons with different dispersion, while also peaking at different frequencies. This renders both mechanical stress and stacking registry control as practical tools for tuning physical properties of hyperbolic exciton polaritons in black phosphorus, which facilitates detection and further optoelectronic use of these quasiparticles.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.8.055002,

title = {Electron-phonon coupling and thermal conductivity of MAB compounds},

author = {Tuğbey Kocabaş and Bipasa Samanta and Elisangela da Silva Barboza and Cem Sevik and Milorad V. Milošević and Deniz Çakır},

url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.8.055002},

doi = {10.1103/PhysRevMaterials.8.055002},

year  = {2024},

date = {2024-05-21},

urldate = {2024-05-01},

journal = {Phys. Rev. Mater.},

volume = {8},

issue = {5},

pages = {055002},

publisher = {American Physical Society},

abstract = {We investigated the electron-phonon (e-ph) coupling and vibrational thermal conductivity in the representative MAB compounds, namely MoAlB, WAlB, Tc2⁢AlB2, and Cr2⁢AlB2. The spectral distribution functions of e-ph interaction, obtained through ab initio linear-response calculations, reveal that the electron-phonon coupling values range from low (0.15) to moderate (0.58). With such e-ph coupling, out of the considered compounds, only Tc2⁢AlB2 exhibits a superconducting transition, at 4 K. We further evaluated the thermal conductivity and associated properties like scattering rates, obtained using ab initio and other methodologies. The latter included the iterative solution of the Peierls-Boltzmann transport equation, using hiphive package for advanced optimization and machine learning techniques, and employing maximum likelihood estimation to approximate scattering rates from a limited set of scattering processes. We found that these methods yield nearly identical predictions for thermal conductivity values, with a significant decrease in the computational cost compared to the first-principles methods. We examined interactions arising from both three-phonon (3⁢𝑝⁢ℎ) and four-phonon (4⁢𝑝⁢ℎ) scattering processes. The 4⁢𝑝⁢ℎ interactions demonstrated a smaller yet significant impact on the overall vibrational thermal conductivity, most notably in Tc2⁢AlB2. Our findings indicate that Cr2⁢AlB2 has the highest thermal conductivity across all considered crystal directions, with the thermal conductivity being spatially anisotropic, most pronouncedly in Tc2⁢AlB2. Finally, we show that empirical expressions based on Slack models are well suited for screening the thermal conductivity properties of MAB phases, and can be employed to establish upper and lower limits of their thermal conductivity.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.109.195418,

title = {Longitudinal and transverse mobilities of $n$-type monolayer transition metal dichalcogenides in the presence of proximity-induced interactions at low temperature},

author = {J. Liu and W. Xu and Y. M. Xiao and L. Ding and H. W. Li and B. Van Duppen and Milorad V. Milošević and F. M. Peeters},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.195418},

doi = {10.1103/PhysRevB.109.195418},

year  = {2024},

date = {2024-05-08},

urldate = {2024-05-01},

journal = {Phys. Rev. B},

volume = {109},

issue = {19},

pages = {195418},

publisher = {American Physical Society},

abstract = {We present a detailed theoretical investigation on the electronic transport properties of n-type monolayer (ML) transition metal dichalcogenides (TMDs) at low temperature in the presence of proximity-induced interactions such as Rashba spin-orbit coupling (RSOC) and the exchange interaction. The electronic band structure is calculated by solving the Schrödinger equation with a k⋅p Hamiltonian, and the electric screening induced by electron-electron interaction is evaluated under a standard random phase approximation approach. In particular, the longitudinal and transverse or Hall mobilities are calculated by using a momentum-balance equation derived from a semiclassical Boltzmann equation, where the electron-impurity interaction is considered as the principal scattering center at low temperature. The obtained results show that the RSOC can induce the in-plane spin components for spin-split subbands in different valleys, while the exchange interaction can lift the energy degeneracy for electrons in different valleys. The opposite signs of Berry curvatures in the two valleys would introduce opposite directions of Lorentz force on valley electrons. As a result, the transverse currents from nondegenerate valleys can no longer be canceled out so that the transverse current or Hall mobility can be observed. Interestingly, we find that at a fixed effective Zeeman field, the lowest spin-split conduction subband in ML-TMDs can be tuned from one in the K′-valley to one in the K-valley by varying the Rashba parameter. The occupation of electrons in different valleys also varies with changing carrier density. Therefore, we can change the magnitude and direction of the Hall current by varying the Rashba parameter, effective Zeeman field, and carrier density by, e.g., the presence of a ferromagnetic substrate and/or applying a gate voltage. By taking the ML-MoS2 as an example, these effects are demonstrated and examined. The important and interesting theoretical findings can be beneficial to experimental observation of the valleytronic effect and to gaining an in-depth understanding of the ML-TMD systems in the presence of proximity-induced interactions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{10.21468/SciPostPhysCore.7.2.024,

title = {Floquet engineering of axion and high-Chern number phases in a topological insulator under illumination},

author = {Mohammad Shafiei and Farhad Fazileh and François M. Peeters and Milorad V. Milošević},

url = {https://scipost.org/10.21468/SciPostPhysCore.7.2.024},

doi = {10.21468/SciPostPhysCore.7.2.024},

year  = {2024},

date = {2024-05-01},

urldate = {2024-01-01},

journal = {SciPost Phys. Core},

volume = {7},

pages = {024},

publisher = {SciPost},

abstract = {Quantum anomalous Hall, high-Chern number, and axion phases in topological insulators are characterized by its Chern invariant C (respectively, C=1, integer C>1, and C=0 with half-quantized Hall conductance of opposite signs on top and bottom surfaces). They are of recent interest because of novel fundamental physics and prospective applications, but identifying and controlling these phases has been challenging in practice. Here we show that these states can be created and switched between in thin films of Bi2Se3 by Floquet engineering, using irradiation by circularly polarized light. We present the calculated phase diagrams of encountered topological phases in Bi2Se3, as a function of wavelength and amplitude of light, as well as sample thickness, after properly taking into account the penetration depth of light and the variation of the gap in the surface states. These findings open pathways towards energy-efficient optoelectronics, advanced sensing, quantum information processing and metrology.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.109.165441,

title = {Magneto-optical conductivity of monolayer transition metal dichalcogenides in the presence of proximity-induced exchange interaction and external electrical field},

author = {Y. Li and Y. M. Xiao and W. Xu and L. Ding and Milorad V. Milošević and F. M. Peeters},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.165441},

doi = {10.1103/PhysRevB.109.165441},

year  = {2024},

date = {2024-04-26},

urldate = {2024-04-26},

journal = {Phys. Rev. B},

volume = {109},

issue = {16},

pages = {165441},

publisher = {American Physical Society},

abstract = {We theoretically investigate the magneto-optical (MO) properties of monolayer (ML) transition metal dichalcogenides (TMDs) in the presence of external electrical and quantizing magnetic fields and of the proximity-induced exchange interaction. The corresponding Landau Level (LL) structure is studied by solving the Schrödinger equation and the spin polarization in ML-TMDs under the action of the magnetic field is evaluated. The impact of trigonal warping on LLs and MO absorption is examined. Furthermore, the longitudinal MO conductivity is calculated through the dynamical dielectric function under the standard random-phase approximation (RPA) with the Kubo formula. We take 

ML-MoS

2

 as an example to examine the effects of proximity-induced exchange interaction, external electrical and magnetic fields on the MO conductivity induced via intra- and interband electronic transitions among the LLs. For intraband electronic transitions within the conduction or valence bands, we can observe two absorption peaks in terahertz (THz) frequency range. While the interband electronic transitions between conduction and valence LLs show a series of absorption peaks in the visible range. We find that the proximity-induced exchange interaction, the carrier density, the strengths of the external electrical and magnetic fields can effectively modulate the positions of the absorption peaks and the shapes of the MO absorption spectra. The results obtained from this study can benefit to an in-depth understanding of the MO properties of ML-TMDs which can be potentially applied for magneto-optic, spintronic, and valleytronic devices working in visible to THz frequency bandwidths.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.109.115123,

title = {Collective excitations in three-dimensional Dirac systems},

author = {Q. N. Li and P. Vasilopoulos and F. M. Peeters and W. Xu and Y. M. Xiao and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.115123},

doi = {10.1103/PhysRevB.109.115123},

year  = {2024},

date = {2024-03-13},

urldate = {2024-03-01},

journal = {Phys. Rev. B},

volume = {109},

issue = {11},

pages = {115123},

publisher = {American Physical Society},

abstract = {We provide the plasmon spectrum and related properties of the three-dimensional (3D) Dirac semimetals Na 3 Bi and Cd 3 As 2 based on the random-phase approximation. The necessary one-electron eigenvalues and eigenfunctions are obtained from an effective k ⋅ p Hamiltonian. Below the energy at which the velocity v z along the k z axis vanishes, the density of states differs drastically from that of a 3D electron gas (3DEG) or graphene. The dispersion relation is anisotropic for wave vectors parallel ( q ) and perpendicular ( q z ) to the ( x , y ) plane and is markedly different than that of graphene or a 3DEG. The same holds for the energy-loss function. Both depend sensitively on the position of the Fermi energy E F relative to the region of the Berry curvature of the bands. For E F below the energy at which v z vanishes, the range of the relevant wave vectors q and q z shrinks, for q z by about one order of magnitude.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.109.094507,

title = {McMillan-Ginzburg-Landau theory of singularities and discommensurations in charge density wave states of transition metal dichalcogenides},

author = {V. N. Moura and A. Chaves and F. M. Peeters and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.094507},

doi = {10.1103/PhysRevB.109.094507},

year  = {2024},

date = {2024-03-11},

urldate = {2024-03-01},

journal = {Phys. Rev. B},

volume = {109},

issue = {9},

pages = {094507},

publisher = {American Physical Society},

abstract = {The McMillan-Ginzburg-Landau (MGL) model for charge density waves (CDW) is employed in a systematic phenomenological study of the different phases that have been probed in recent experiments involving transition metal dichalcogenides. We implemented an efficient imaginary time evolution method to solve the MGL equations, which enabled us to investigate the role of different coupling parameters on the CDW patterns and to perform calculations with different energy functionals that lead to several experimentally observed singularities in the CDW phase profiles. In particular, by choosing the appropriate energy functionals, we were able to obtain phases that go beyond the well-known periodic phase slips (discommensurations), exhibiting also topological defects (i.e., vortex-antivortex pairs), domain walls where the CDW order parameter is suppressed, and even CDW with broken rotational symmetry. Finally, we briefly discuss the effect of these different CDW phases on the profile and critical temperature of the competing superconducting state.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.109.045129,

title = {Tailoring weak and metallic phases in a strong topological insulator by strain and disorder: Conductance fluctuations signatures},

author = {Mohammad Shafiei and Farhad Fazileh and François M. Peeters and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.045129},

doi = {10.1103/PhysRevB.109.045129},

year  = {2024},

date = {2024-01-20},

urldate = {2024-01-01},

journal = {Phys. Rev. B},

volume = {109},

issue = {4},

pages = {045129},

publisher = {American Physical Society},

abstract = {Transport measurements are readily used to probe different phases in disordered topological insulators (TIs), where determining topological invariants explicitly is challenging. On that note, universal conductance fluctuations (UCF) theory asserts the conductance G for an ensemble has a Gaussian distribution, and that standard deviation δ G depends solely on the symmetries and dimensions of the system. Using a real-space tight-binding Hamiltonian on a system with Anderson disorder, we explore conductance fluctuations in a thin Bi 2 Se 3 film and demonstrate the agreement of their behavior with UCF hypotheses. We further show that magnetic field applied out-of-plane breaks the time-reversal symmetry and transforms the system's Wigner-Dyson class from symplectic to unitary, increasing δ G by √ 2 . Finally, we reveal that while Bi 2 Se 3 is a strong TI, weak TI and metallic phases can be stabilized in presence of strain and disorder, and detected by monitoring the conductance fluctuations.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.7.095201,

title = {Ultrastrong plasmon-phonon coupling in double-layer graphene intercalated with a transition-metal dichalcogenide},

author = {Z. H. Tao and E. B. Barros and J. P. da C. Nogueira and F. M. Peeters and A. Chaves and Milorad V. Milošević and I. R. Lavor},

url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.7.095201},

doi = {10.1103/PhysRevMaterials.7.095201},

year  = {2023},

date = {2023-09-28},

urldate = {2023-09-28},

journal = {Phys. Rev. Mater.},

volume = {7},

issue = {9},

pages = {095201},

publisher = {American Physical Society},

abstract = {We pursue the premise that plasmon-phonon coupling and hybrid plasmon-phonon modes can be broadly tailored in van der Waals (vdW) heterostructures. While the coupling between optical plasmons in graphene and phonons of substrate materials has already been widely investigated, the coupling of acoustic plasmons to phonons has remained elusive to date. Here we demonstrate that double-layer graphene intercalated with a transition-metal dichalcogenide (TMD) can harbor acoustic plasmon-phonon resonances with particularly high coupling strength. Using the quantum-electrostatic heterostructure method, which takes into account the contribution of each vdW monolayer at the ab initio level, we present the dependence of the plasmon-phonon coupling strength on the thickness of the TMD, as well as on the graphene doping. Our results reveal optimal and experimentally feasible conditions to achieve ultrastrong plasmon-phonon coupling, and thus enable further advances in nanoscale thermal and optical devices of high sensitivity.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Tang2023,

title = {Detection of two-dimensional small polarons at oxide interfaces by optical spectroscopy},

author = {Chi Sin Tang and Shengwei Zeng and Jing Wu and Shunfeng Chen and Muhammad A. Naradipa and Dongsheng Song and Milorad V. Milošević and Ping Yang and Caozheng Diao and Jun Zhou and Stephen J. Pennycook and Mark B. H. Breese and Chuanbing Cai and Thirumalai Venkatesan and Ariando Ariando and Ming Yang and Andrew T. S. Wee and Xinmao Yin},

doi = {10.1063/5.0141814},

issn = {1931-9401},

year  = {2023},

date = {2023-09-01},

urldate = {2023-09-01},

volume = {10},

number = {3},

publisher = {AIP Publishing},

abstract = {Two-dimensional (2D) perovskite oxide interfaces are ideal systems to uncover diverse emergent properties, such as the arising polaronic properties from short-range charge–lattice interactions. Thus, a technique to detect this quasiparticle phenomenon at the buried interface is highly coveted. Here, we report the observation of 2D small-polarons at the LaAlO3/SrTiO3 conducting interface using high-resolution spectroscopic ellipsometry. First-principles investigations show that interfacial electron–lattice coupling mediated by the longitudinal phonon mode facilitates the formation of these polarons. This study resolves the long-standing question by attributing the formation of interfacial 2D small polarons to the significant mismatch between experimentally measured interfacial carrier density and theoretical values. Our study sheds light on the complexity of broken periodic lattice-induced quasi-particle effects and its relationship with exotic phenomena at complex oxide interfaces. Meanwhile, this work establishes spectroscopic ellipsometry as a useful technique to detect and locate optical evidence of polaronic states and other emerging quantum properties at the buried interface.},

keywords = {General Physics and Astronomy},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.108.115303,

title = {Tuning of exciton type by environmental screening},

author = {Igor L. C. Lima and Milorad V. Milošević and F. M. Peeters and Andrey Chaves},

url = {https://link.aps.org/doi/10.1103/PhysRevB.108.115303},

doi = {10.1103/PhysRevB.108.115303},

year  = {2023},

date = {2023-09-01},

urldate = {2023-09-01},

journal = {Phys. Rev. B},

volume = {108},

issue = {11},

pages = {115303},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bekaert2023,

title = {Ginzburg–Landau surface energy of multiband superconductors: derivation and application to selected systems},

author = {Jonas Bekaert and Levie Bringmans and Milorad V. Milošević},

doi = {10.1088/1361-648x/acd217},

issn = {1361-648X},

year  = {2023},

date = {2023-08-16},

urldate = {2023-08-16},

journal = {J. Phys.: Condens. Matter},

volume = {35},

number = {32},

publisher = {IOP Publishing},

abstract = {Abstract

               We determine the energy of an interface between a multiband superconducting and a normal half-space, in presence of an applied magnetic field, based on a multiband Ginzburg–Landau (GL) approach. We obtain that the multiband surface energy is fully determined by the critical temperature, electronic densities of states, and superconducting gap functions associated with the different band condensates. This furthermore yields an expression for the thermodynamic critical magnetic field, in presence of an arbitrary number of contributing bands. Subsequently, we investigate the sign of the surface energy as a function of material parameters, through numerical solution of the GL equations. Here, we consider two distinct cases: (i) standard multiband superconductors with attractive interactions, and (ii) a three-band superconductor with a chiral ground state with phase frustration, arising from repulsive interband interactions. Furthermore, we apply this approach to several prime examples of multiband superconductors, such as metallic hydrogen and MgB2, based on microscopic parameters obtained from first-principles calculations.},

keywords = {Condensed Matter Physics, General Materials Science},

pubstate = {published},

tppubtype = {article}

}